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OAKWOOD-ZINC02576109

 MMsINC code: MMs02546709
Type: Neutral
Formula: C11H21N3O2
SMILES:   O=C(NCCN(C)C)C1CCCN(C1)C=O
InChI:   InChI=1/C11H21N3O2/c1-13(2)7-5-12-11(16)10-4-3-6-14(8-10)9-15/h9-10H,3-8H2,1-2H3,(H,12,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.308 g/mol  logS: 0.06728  SlogP: -0.4674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574423  Sterimol/B1: 2.12657  Sterimol/B2: 3.35128  Sterimol/B3: 4.37012
  Sterimol/B4: 5.19887  Sterimol/L: 14.8477 
 
 Surface and Volume Properties
  Accessible surface: 474.599  Positive charged surface: 404.578  Negative charged surface: 70.021  Volume: 234.875
  Hydrophobic surface: 375.336  Hydrophilic surface: 99.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02546710
OAKWOOD-ZINC02576109